3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

C67H114N12O21 — CID 118643110

IUPAC3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CC(O)C(O)C(O)C(O)CN=[N+]=[N-])C(C)C)C(=O)NC(C(=O)NC(COC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)O)C(C)C
InChIInChI=1S/C67H114N12O21/c1-17-36(9)51(63(92)73-49(33(3)4)62(91)72-42(66(95)96)32-99-67-52(70-39(12)81)58(88)57(87)47(31-80)100-67)75-61(90)41(27-40-23-20-19-21-24-40)71-60(89)38(11)59(98-16)43-25-22-26-79(43)48(84)28-46(97-15)54(37(10)18-2)78(14)65(94)50(34(5)6)74-64(93)53(35(7)8)77(13)30-45(83)56(86)55(85)44(82)29-69-76-68/h19-21,23-24,33-38,41-47,49-59,67,80,82-83,85-88H,17-18,22,25-32H2,1-16H3,(H,70,81)(H,71,89)(H,72,91)(H,73,92)(H,74,93)(H,75,90)(H,95,96)
InChIKeyUCVIWKJGOMQDJR-UHFFFAOYSA-N
MW1423.71 g/mol
LogP-1.31
Rot. Bonds42

About 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 118643110) has the molecular formula C67H114N12O21 and a molecular weight of 1423.71 g/mol. Its IUPAC name is 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID118643110
Molecular FormulaC67H114N12O21
Molecular Weight1423.71 g/mol
Exact Mass1422.82
IUPAC Name3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CC(O)C(O)C(O)C(O)CN=[N+]=[N-])C(C)C)C(=O)NC(C(=O)NC(COC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)O)C(C)C
InChIInChI=1S/C67H114N12O21/c1-17-36(9)51(63(92)73-49(33(3)4)62(91)72-42(66(95)96)32-99-67-52(70-39(12)81)58(88)57(87)47(31-80)100-67)75-61(90)41(27-40-23-20-19-21-24-40)71-60(89)38(11)59(98-16)43-25-22-26-79(43)48(84)28-46(97-15)54(37(10)18-2)78(14)65(94)50(34(5)6)74-64(93)53(35(7)8)77(13)30-45(83)56(86)55(85)44(82)29-69-76-68/h19-21,23-24,33-38,41-47,49-59,67,80,82-83,85-88H,17-18,22,25-32H2,1-16H3,(H,70,81)(H,71,89)(H,72,91)(H,73,92)(H,74,93)(H,75,90)(H,95,96)
InChIKeyUCVIWKJGOMQDJR-UHFFFAOYSA-N
XLogP-1.31
TPSA483.05 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds42
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.71
LogP ≤ 5-1.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 76902303
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 146203949
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 146203942
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 145281843
2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 118914651
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 56841603
(2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 122531694
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[hexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 155468083
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 123463766
N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531684
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[but-3-ynyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 76902690

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 118643110) is 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CC(O)C(O)C(O)C(O)CN=[N+]=[N-])C(C)C)C(=O)NC(C(=O)NC(COC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)O)C(C)C.
What is the InChIKey of 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is UCVIWKJGOMQDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H114N12O21/c1-17-36(9)51(63(92)73-49(33(3)4)62(91)72-42(66(95)96)32-99-67-52(70-39(12)81)58(88)57(87)47(31-80)100-67)75-61(90)41(27-40-23-20-19-21-24-40)71-60(89)38(11)59(98-16)43-25-22-26-79(43)48(84)28-46(97-15)54(37(10)18-2)78(14)65(94)50(34(5)6)74-64(93)53(35(7)8)77(13)30-45(83)56(86)55(85)44(82)29-69-76-68/h19-21,23-24,33-38,41-47,49-59,67,80,82-83,85-88H,17-18,22,25-32H2,1-16H3,(H,70,81)(H,71,89)(H,72,91)(H,73,92)(H,74,93)(H,75,90)(H,95,96).
What are the key properties of 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 1423.71 g/mol, XLogP of -1.31, 42 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-[[3-[1-[4-[[2-[[2-[(6-azido-2,3,4,5-tetrahydroxyhexyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 118643110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).